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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

QCISD/3-21G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3193 3095   29 A'   3066  
2 A' 3109 3013   55 A'   2958  
3 A' 3075 2980   64 A'   2916  
4 A' 3055 2961   59 A'   2902  
5 A' 3030 2937   85 A'   2852  
6 A' 1658 1607   -9 A'   1616  
7 A' 1575 1527   60 A'   1467  
8 A' 1554 1506   57 A'   1449  
9 A' 1346 1304   2 A'   1302  
10 A' 1278 1238   -46 A'   1284  
11 A' 1173 1137   -76 A'   1213  
12 A' 1092 1059   11 A'   1048  
13 A' 946 917   -47 A'   964  
14 A' 873 846   -116 A'   962  
15 A' 823 798   -106 A'   904  
16 A' 725 703   11 A'   692  
17 A' 632 613   10 A'   603  
18 A' 120 116   -138 A'   254  
19 A" 3163 3066   27 A"   3039  
20 A" 3073 2979   12 A"   2967  
21 A" 3030 2937   10 A"   2927  
22 A" 1564 1516   49 A"   1467  
23 A" 1400 1357   -75 A"   1432  
24 A" 1366 1324   -32 A"   1356  
25 A" 1348 1306   4 A"   1302  
26 A" 1250 1211   -86 A"   1297  
27 A" 1206 1169   -38 A"   1207  
28 A" 1024 992   -121 A"   1113  
29 A" 967 937   -145 A"   1082  
30 A" 919 890   -47 A"   937  
31 A" 874 847   47 A"   800  
32 A" 789 765   63 A"   702  
33 A" 383 371   -16 A"   387  
The calculated vibrational frequencies were scaled by 0.9692

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.